WannierTools: An open-source software package for novel topological materials

We present an open-source software package WannierTools, a tool for investigation of novel topological materials. This code works in the tight-binding framework, which can be generated by another software package Wannier90 (Mostofi et al., 2008). It can help to classify the topological phase of a given material by calculating the Wilson loop, and can get the surface state spectrum, which is detected by angle resolved photoemission (ARPES) and in scanning tunneling microscopy (STM) experiments. It also identifies positions of Weyl/Dirac points and nodal line structures, calculates the Berry phase around a closed momentum loop and Berry curvature in a part of the Brillouin zone (BZ).本研究介绍一款开源软件包WannierTools，其为用于研究新型拓扑材料的专用分析工具。该程序基于紧束缚框架运行，而对应的紧束缚哈密顿量可由另一款软件包Wannier90（Mostofi等人，2008年）生成。其可通过计算威尔逊环（Wilson loop）对给定材料的拓扑相进行分类，还可获取表面态能谱——这类能谱可通过角分辨光电子能谱（angle resolved photoemission, ARPES）与扫描隧道显微镜（scanning tunneling microscopy, STM）实验实现探测。此外，该程序可定位外尔点、狄拉克点与节线结构的位置，还能计算闭合动量环路的贝里相位（Berry phase）以及布里渊区（Brillouin zone, BZ）局部区域内的贝里曲率。